Title: | butafenacil_CONF155_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/290737 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C20H18ClF3N2O6 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C26 | 1.724598 |
F2 | C29 | 1.328126 |
F3 | C29 | 1.333376 |
F4 | C29 | 1.332518 |
O5 | C13 | 1.440749 |
O5 | C25 | 1.316245 |
O6 | C30 | 1.427604 |
O6 | C23 | 1.322904 |
O7 | C16 | 1.211927 |
O8 | C21 | 1.215842 |
O9 | C23 | 1.204079 |
O10 | C25 | 1.208406 |
N11 | C14 | 1.427586 |
N11 | C21 | 1.388825 |
N11 | C16 | 1.383476 |
N12 | C27 | 1.467954 |
N12 | C16 | 1.380772 |
N12 | C15 | 1.373518 |
C13 | C23 | 1.528328 |
C13 | C18 | 1.524890 |
C13 | C17 | 1.518867 |
C14 | C24 | 1.383621 |
C14 | C20 | 1.379820 |
C15 | C29 | 1.516244 |
C15 | C22 | 1.341038 |
C17 | H34 | 1.089769 |
C17 | H33 | 1.088769 |
C17 | H35 | 1.087613 |
C18 | H38 | 1.090149 |
C18 | H37 | 1.089478 |
C18 | H36 | 1.088909 |
C19 | C25 | 1.486952 |
C19 | C26 | 1.397365 |
C19 | C20 | 1.392070 |
C20 | H39 | 1.081919 |
C21 | C22 | 1.438776 |
C22 | H40 | 1.077947 |
C24 | C28 | 1.383487 |
C24 | H41 | 1.081661 |
C26 | C28 | 1.386838 |
C27 | H44 | 1.087069 |
C27 | H42 | 1.084222 |
C27 | H43 | 1.082460 |
C28 | H45 | 1.080866 |
C30 | C31 | 1.490855 |
C30 | H47 | 1.092571 |
C30 | H46 | 1.091161 |
C31 | C32 | 1.325960 |
C31 | H48 | 1.085426 |
C32 | H50 | 1.083217 |
C32 | H49 | 1.081723 |
CPCM Dielectric | -0.05754480Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
F | 1.7300 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -2093.80522756 | Eh |
Nuclear Repulsion | 3512.81755384 | Eh |
Electronic Energy | -5606.62278140 | Eh |
One Electron Energy | -9862.93619552 | Eh |
Two Electron Energy | 4256.31341412 | Eh |
Potential Energy | -4180.62235139 | Eh |
Kinetic Energy | 2086.81712383 | Eh |
Virial Ratio | 2.00334869 | |
Dispersion correction | -0.027850558 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 45.89968 | -47.77611 | -1.87643 |
y | 17.75463 | -17.95317 | -0.19854 |
z | 14.90608 | -12.79935 | 2.10673 |
μ [Debye] | 7.18871 |
Total Energy | -2093.80522756 | Eh |
CPCM Dielectric | -0.0575448 | Eh |
Nuclear Repulsion | 3512.81755384 | Eh |
Dispersion correction | -0.027850558 | Eh |